1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione

C22H24FN7O3 — CID 143573473

IUPAC1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione
SMILESCCOc1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(N/C=C\N)ncc(F)c23)CC1
InChIInChI=1S/C22H24FN7O3/c1-2-33-16-4-3-6-26-21(16)29-8-10-30(11-9-29)22(32)19(31)14-12-27-18-17(14)15(23)13-28-20(18)25-7-5-24/h3-7,12-13,27H,2,8-11,24H2,1H3,(H,25,28)/b7-5-
InChIKeyMCIGCZLJOHEQEB-ALCCZGGFSA-N
MW453.48 g/mol
LogP1.87
Rot. Bonds7

About 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione

1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 143573473) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID143573473
Molecular FormulaC22H24FN7O3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione
SMILESCCOc1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(N/C=C\N)ncc(F)c23)CC1
InChIInChI=1S/C22H24FN7O3/c1-2-33-16-4-3-6-26-21(16)29-8-10-30(11-9-29)22(32)19(31)14-12-27-18-17(14)15(23)13-28-20(18)25-7-5-24/h3-7,12-13,27H,2,8-11,24H2,1H3,(H,25,28)/b7-5-
InChIKeyMCIGCZLJOHEQEB-ALCCZGGFSA-N
XLogP1.87
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-benzylpiperidin-1-yl)ethane-1,2-dione
CID 134319151
1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 59113533
ethyl 2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 24874923
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 153179425
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
CID 143436553
1-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
CID 59999595
1-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-[4-fluoro-7-(5-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 143573605
1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenylpyrimidin-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 143573435
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 59511201
4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
CID 142987022
1-[4-fluoro-7-[1-(methoxyamino)ethenyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 90807925
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-5-carboxylate
CID 10186186

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione (CID 143573473) is 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione is CCOc1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(N/C=C\N)ncc(F)c23)CC1.
What is the InChIKey of 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is MCIGCZLJOHEQEB-ALCCZGGFSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-2-33-16-4-3-6-26-21(16)29-8-10-30(11-9-29)22(32)19(31)14-12-27-18-17(14)15(23)13-28-20(18)25-7-5-24/h3-7,12-13,27H,2,8-11,24H2,1H3,(H,25,28)/b7-5-.
What are the key properties of 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione?
1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 453.48 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 143573473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).